ID: ALA30746

Max Phase: Unknown

Molecular Formula: C12H20N2O4S

Molecular Weight: 288.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1

Standard InChI:  InChI=1S/C12H20N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-16H,7H2,1-3H3

Standard InChI Key:  HHRNQOGXBRYCHF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 288.37

Molecular Weight (Monoisotopic): 288.1144

AlogP: 0.80

#Rotatable Bonds: 6

Polar Surface Area: 98.66

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.86

CX Basic pKa: 9.67

CX LogP: -0.92

CX LogD: -1.20

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.58

Np Likeness Score: -0.63

References

1. Solmajer T, Lukovits I, Hadzi D..  (1982)  Correlation between affinity toward adrenergic receptors and approximate electrostatic potentials of phenylethylamine derivatives. 1. Effects of the side chain.,  25  (12): [PMID:7154001] [10.1021/jm00354a004]

2. Washburn WN, Sher PM, Poss KM, Girotra RN, McCann PJ, Gavai AV, Mikkilineni AB, Mathur A, Cheng P, Dejneka TC, Sun CQ, Wang TC, Harper TW, Russell AD, Slusarchyk DA, Skwish S, Allen GT, Hillyer DE, Frohlich BH, Abboa-Offei BE, Cap M, Waldron TL, George RJ, Tesfamariam B, Ciosek CP, Ryono D, Young DA, Dickinson KE, Seymour AA, Arbeeny CM, Gregg RE..  (2001)  Beta 3 agonists. Part 1: evolution from inception to BMS-194449.,  11  (23): [PMID:11714605] [10.1016/s0960-894x(01)00628-x]

3. Temple DL, Comer WT, Ferguson HC, Allen LE..  (1976)  Adrenergic sulfonanilides. 4. Centrally active beta-adrenergic agonists.,  19  (5): [PMID:5607] [10.1021/jm00227a010]

4. Jen T, Frazee JS, Schwartz MS, Erhard KF, Kaiser C..  (1977)  Adrenergic agents. 8.1 Synthesis and beta-adrenergic agonist activity of some 3-tert-butylamino-2-(substituted phenyl)-1-propanols.,  20  (10): [PMID:20504] [10.1021/jm00220a007]

5. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

Source

Source(2):

• Scientific Literature
• IMI-CARE SARS-CoV-2 Data